REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3mlt_1_P DATA FIRST_RESID 303 DATA SEQUENCE TRKSIHLXXG PGRAFY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 303 T HA 0.000 nan 4.350 nan 0.000 0.228 303 T C 0.000 174.737 174.700 0.061 0.000 1.109 303 T CA 0.000 62.132 62.100 0.053 0.000 1.349 303 T CB 0.000 68.904 68.868 0.061 0.000 0.612 304 R N 0.774 121.298 120.500 0.040 0.000 2.362 304 R HA 0.393 4.734 4.340 0.001 0.000 0.227 304 R C 1.896 178.205 176.300 0.015 0.000 0.905 304 R CA 0.027 56.149 56.100 0.035 0.000 1.067 304 R CB 0.109 30.421 30.300 0.020 0.000 1.078 304 R HN 0.637 nan 8.270 nan 0.000 0.516 305 K N 0.477 120.877 120.400 -0.001 0.000 2.487 305 K HA 0.176 4.497 4.320 0.001 0.000 0.192 305 K C -0.093 176.498 176.600 -0.014 0.000 1.027 305 K CA 0.077 56.320 56.287 -0.072 0.000 1.054 305 K CB 0.241 32.663 32.500 -0.130 0.000 0.824 305 K HN -0.045 nan 8.250 nan 0.000 0.510 306 S N 1.083 116.818 115.700 0.059 0.000 2.546 306 S HA 0.093 4.563 4.470 0.001 0.000 0.290 306 S C -0.152 174.448 174.600 0.001 0.000 1.262 306 S CA -0.012 58.208 58.200 0.034 0.000 1.083 306 S CB 0.033 63.297 63.200 0.108 0.000 0.859 306 S HN 0.199 nan 8.310 nan 0.000 0.495 307 I N 5.876 126.459 120.570 0.020 0.000 2.382 307 I HA 0.294 4.464 4.170 0.001 0.000 0.286 307 I C -0.134 175.964 176.117 -0.032 0.000 1.002 307 I CA -0.569 60.774 61.300 0.072 0.000 1.135 307 I CB 1.077 39.199 38.000 0.204 0.000 1.288 307 I HN 0.542 nan 8.210 nan 0.000 0.448 308 H N 7.001 126.171 119.070 0.168 0.000 2.488 308 H HA 0.498 5.054 4.556 0.001 0.000 0.322 308 H C -0.312 175.093 175.328 0.129 0.000 1.078 308 H CA -0.520 55.600 56.048 0.120 0.000 1.260 308 H CB 1.799 31.598 29.762 0.062 0.000 1.425 308 H HN 0.355 nan 8.280 nan 0.000 0.471 313 P HA 0.304 nan 4.420 nan 0.000 0.266 313 P C 0.997 178.300 177.300 0.005 0.000 1.215 313 P CA 1.501 64.608 63.100 0.011 0.000 0.763 313 P CB 0.717 32.419 31.700 0.004 0.000 0.806 314 G N 2.463 111.265 108.800 0.004 0.000 2.187 314 G HA2 -0.259 3.702 3.960 0.001 0.000 0.261 314 G HA3 -0.259 3.702 3.960 0.001 0.000 0.261 314 G C 0.265 175.135 174.900 -0.050 0.000 1.000 314 G CA -0.114 44.977 45.100 -0.015 0.000 0.718 314 G HN 0.651 nan 8.290 nan 0.000 0.519 315 R N 0.128 120.603 120.500 -0.042 0.000 2.422 315 R HA 0.790 5.131 4.340 0.001 0.000 0.307 315 R C -0.172 176.004 176.300 -0.207 0.000 1.004 315 R CA 0.180 56.196 56.100 -0.139 0.000 0.882 315 R CB 0.784 31.050 30.300 -0.057 0.000 1.164 315 R HN 0.907 nan 8.270 nan 0.000 0.489 316 A N 3.286 125.811 122.820 -0.491 0.000 2.566 316 A HA 0.890 5.211 4.320 0.001 0.000 0.292 316 A C -1.578 175.442 177.584 -0.940 0.000 1.112 316 A CA -0.532 51.210 52.037 -0.491 0.000 0.707 316 A CB 1.352 20.212 19.000 -0.233 0.000 1.302 316 A HN 0.429 nan 8.150 nan 0.000 0.409 317 F N -0.564 119.271 119.950 -0.193 0.000 2.601 317 F HA 0.676 5.204 4.527 0.001 0.000 0.309 317 F C -0.459 175.279 175.800 -0.103 0.000 1.089 317 F CA -0.311 57.538 58.000 -0.252 0.000 0.940 317 F CB 1.169 39.962 39.000 -0.344 0.000 1.273 317 F HN 0.759 nan 8.300 nan 0.000 0.450 318 Y N 0.000 120.357 120.300 0.095 0.000 2.660 318 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 318 Y CA 0.000 58.122 58.100 0.036 0.000 1.940 318 Y CB 0.000 38.481 38.460 0.035 0.000 1.050 318 Y HN 0.000 nan 8.280 nan 0.000 0.758